2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline

C14H21N3O2 — CID 62183419

IUPAC2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1
InChIInChI=1S/C14H21N3O2/c1-3-8-15-14-7-6-13(17(18)19)9-11(14)10-16(2)12-4-5-12/h6-7,9,12,15H,3-5,8,10H2,1-2H3
InChIKeyQBNMXUNPUUFBSR-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds7

About 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline

2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline (PubChem CID 62183419) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
PubChem CID62183419
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1
InChIInChI=1S/C14H21N3O2/c1-3-8-15-14-7-6-13(17(18)19)9-11(14)10-16(2)12-4-5-12/h6-7,9,12,15H,3-5,8,10H2,1-2H3
InChIKeyQBNMXUNPUUFBSR-UHFFFAOYSA-N
XLogP3.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
CID 62188275
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile
CID 62209599
2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
CID 62190026
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline?
The IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline (CID 62183419) is 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline.
What is the SMILES notation for 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline?
The canonical SMILES for 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline is CCCNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline?
The InChIKey is QBNMXUNPUUFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-8-15-14-7-6-13(17(18)19)9-11(14)10-16(2)12-4-5-12/h6-7,9,12,15H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline?
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline has a molecular weight of 263.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline is sourced from PubChem (CID 62183419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).